A First-principles Study on Magnetic and Structural Properties of Single and Double Fe Monolayers on Ir(001) Surface

초록

Magnetic and structural properties of single and double Fe monolayers (ML) on Ir(001) surface are investigated by using the all-electron full-potential linearized augmented plane wave method [1] within the local spin density approximation (LSDA). It is found that the lattice spacings between the Ir and Fe, with respect to the strained Fe/Ir(001) systems, are relaxed about 20 % and 27 % outward for the 1 ML and 2 ML Fe/Ir(001) systems, respectively. The magnetic moment of the surface Fe layer of 1Fe/Ir(001) increases from 1.51 bohrmagneton for the strained structure to 2.34 bohrmagnetonfor the relaxed one, while that of 2Fe/Ir(001) decreases from 1.93 bohrmagneton to 1.88 bohrmagneton. 1. E. Wimmer, H. Krakauer, M. Weinert, and A.J. Freeman, Phys. Rev. B 24, 864 (1981); M. Weinert, E. Wimmer, and A. J. Freeman, Phys. Rev. B 26, 1629 (1982).